The Thematic Unit of Excellence on Computational Materials Science (TUE-comp), funded by Nano Mission of Department of Science and Technology, has been launched on July, 2012. This is a specialized unit within the S. N. Bose National Centre for Basic Sciences set up for facilitating interdisciplinary research in computational materials sciences. The primary objective of this unit is to bring together the computation-based material research carrying out by different groups in S.N.Bose Centre using varied approach and focused on different aspects towards a comprehensive understanding of materials behavior. The team of members consists of groups working on problems such as, statistical mechanics of materials and their phase diagrams using Monte Carlo simulations, dynamical behavior using molecular and Brownian dynamics, investigation of electronic structure using density functional theory and many-body techniques, quantum transport using recursion technique, continuum mechanics simulation etc. The unit will contribute to manpower training in terms of organizing workshops and summer schools and having visitors from universities and other research institutes.